Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein–Ligand Interactions
Author:
Affiliation:
1. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, U.K.
2. Department of Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach, Germany
Funder
Boehringer Ingelheim
Biotechnology and Biological Sciences Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01230
Reference51 articles.
1. Predicting catalyst-support interactions between metal nanoparticles and amorphous silica supports
2. Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design
3. Selective oxidation of light alkanes: interaction between the catalyst and the gas phase on different classes of catalytic materials
4. Characterizing the Polymer:Fullerene Intermolecular Interactions
5. Mechanical properties of graphene films enhanced by homo-telechelic functionalized polymer fillers via π–π stacking interactions
Cited by 20 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. QM/MM-Based Energy Decomposition Analysis Method for Large Systems;The Journal of Physical Chemistry A;2024-04-30
2. Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors;The Journal of Chemical Physics;2023-06-05
3. Understanding the Role of Intramolecular Ion-Pair Interactions in Conformational Stability Using an Ab Initio Thermodynamic Cycle;The Journal of Physical Chemistry B;2023-01-13
4. A Study on the Intuitive Design of Target Search Tasks under Time and Information Pressure;Brain Sciences;2022-10-28
5. A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules;The Journal of Chemical Physics;2022-07-21
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3